(5S,8R,9S,10S,13S,14R,17R)-17-[[(2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol

C27H39NO2 — CID 135677488

IUPAC(5S,8R,9S,10S,13S,14R,17R)-17-[[(2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CCCC[C@H]1CC[C@H]1[C@H]3CC[C@](O)(C/N=C/c4ccccc4O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C27H39NO2/c1-25-14-6-5-8-20(25)10-11-21-22(25)12-15-26(2)23(21)13-16-27(26,30)18-28-17-19-7-3-4-9-24(19)29/h3-4,7,9,17,20-23,29-30H,5-6,8,10-16,18H2,1-2H3/b28-17+/t20-,21+,22-,23+,25-,26-,27-/m0/s1
InChIKeyLAWCWUAUZLHHJE-UAXNMIGFSA-N
MW409.61 g/mol
LogP5.97
Rot. Bonds3

About (5S,8R,9S,10S,13S,14R,17R)-17-[[(2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol

(5S,8R,9S,10S,13S,14R,17R)-17-[[(2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 135677488) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is (5S,8R,9S,10S,13S,14R,17R)-17-[[(2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(5S,8R,9S,10S,13S,14R,17R)-17-[[(2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID135677488
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC Name(5S,8R,9S,10S,13S,14R,17R)-17-[[(2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CCCC[C@H]1CC[C@H]1[C@H]3CC[C@](O)(C/N=C/c4ccccc4O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C27H39NO2/c1-25-14-6-5-8-20(25)10-11-21-22(25)12-15-26(2)23(21)13-16-27(26,30)18-28-17-19-7-3-4-9-24(19)29/h3-4,7,9,17,20-23,29-30H,5-6,8,10-16,18H2,1-2H3/b28-17+/t20-,21+,22-,23+,25-,26-,27-/m0/s1
InChIKeyLAWCWUAUZLHHJE-UAXNMIGFSA-N
XLogP5.97
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5S,8R,9S,10S,13S,14R,17R)-17-[[(2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(10S,13S,17R)-17-[[(2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 135549399
(5R,8R,9S,10S,13S,14S,17R)-17-[[(5-bromo-2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 136772016
(5R,8R,9S,10S,13S,14S,17R)-17-[[(2-hydroxy-3-methoxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 136772003
(10S,13S,17S)-17-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 135840519
(5R,8S,9S,10S,13R,14R,17R)-17-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 162921738
(5S,8R,9S,10S,13S,14S,17S)-17-[[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 136772010
2-[[(5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]iminomethyl]phenol
CID 162906862
(5R,8R,9S,10S,13S,14S,17R)-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 68753529
17-(ethylselanylmethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 3839664
(5R,8R,9S,10S,13R,14R,17R)-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 11867647
(5R,8R,9R,10S,13S,14R,17S)-17-(aziridin-1-ylmethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 124897924
(5S,8S,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 7177692

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13S,14R,17R)-17-[[(2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (5S,8R,9S,10S,13S,14R,17R)-17-[[(2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol (CID 135677488) is (5S,8R,9S,10S,13S,14R,17R)-17-[[(2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (5S,8R,9S,10S,13S,14R,17R)-17-[[(2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (5S,8R,9S,10S,13S,14R,17R)-17-[[(2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol is C[C@]12CCCC[C@H]1CC[C@H]1[C@H]3CC[C@](O)(C/N=C/c4ccccc4O)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (5S,8R,9S,10S,13S,14R,17R)-17-[[(2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is LAWCWUAUZLHHJE-UAXNMIGFSA-N. The full InChI is InChI=1S/C27H39NO2/c1-25-14-6-5-8-20(25)10-11-21-22(25)12-15-26(2)23(21)13-16-27(26,30)18-28-17-19-7-3-4-9-24(19)29/h3-4,7,9,17,20-23,29-30H,5-6,8,10-16,18H2,1-2H3/b28-17+/t20-,21+,22-,23+,25-,26-,27-/m0/s1.
What are the key properties of (5S,8R,9S,10S,13S,14R,17R)-17-[[(2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
(5S,8R,9S,10S,13S,14R,17R)-17-[[(2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 409.61 g/mol, XLogP of 5.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,13S,14R,17R)-17-[[(2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 135677488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).